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. Author manuscript; available in PMC: 2020 Dec 30.
Published in final edited form as: J Chem Theory Comput. 2020 May 6;16(6):3689–3698. doi: 10.1021/acs.jctc.0c00258

Figure 2: Cys145 thiolate in AGT is stabilized by hydrogen bonding.

Figure 2:

(a) Occupancies of the hydrogen bond between Cys145 and Asn137 (cyan) or Tyr158 (red) at different pH. (b) Deprotonated fractions of Cys145 (gold) at different pH. (c) Zoomed-in view of the structural environment of Cys145 in AGT (PDB ID: 1EH657). Data from (a) and (b) were obtained from 10-ns single pH titrations.